element(s): ['Cl'] AFLOW prototype label: A_tP16_138_j Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.9051', '0.79965337', '0.34452449', '0.8973264', '0.39507294'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl'] representative atom coordinates = [[0.09452449 0.1473264 0.14507294]] spacegroup = 138 cell = [[10.9051, 0, 0], [0, 10.9051, 0], [0, 0, 8.7203]] ========================================= Step Time Energy fmax BFGS: 0 16:39:34 130.317772 31.429381 BFGS: 1 16:39:34 106.232970 25.712535 BFGS: 2 16:39:34 91.875006 22.541487 BFGS: 3 16:39:35 81.709734 20.731269 BFGS: 4 16:39:35 73.617614 19.198318 BFGS: 5 16:39:35 66.738213 17.827478 BFGS: 6 16:39:35 60.630868 16.558259 BFGS: 7 16:39:35 55.035204 15.354343 BFGS: 8 16:39:35 49.782155 14.192246 BFGS: 9 16:39:35 44.755914 13.056584 BFGS: 10 16:39:35 39.876716 11.938026 BFGS: 11 16:39:35 35.090335 10.832387 BFGS: 12 16:39:35 30.364937 9.738362 BFGS: 13 16:39:35 25.699362 8.661632 BFGS: 14 16:39:35 21.109393 7.610192 BFGS: 15 16:39:35 16.892212 6.737612 BFGS: 16 16:39:35 13.037416 6.012956 BFGS: 17 16:39:35 9.509013 5.350240 BFGS: 18 16:39:36 6.278240 4.742860 BFGS: 19 16:39:36 3.322212 4.185141 BFGS: 20 16:39:36 0.623730 3.671902 BFGS: 21 16:39:36 -1.803022 3.203230 BFGS: 22 16:39:36 -3.953009 2.777206 BFGS: 23 16:39:36 -5.845890 2.391509 BFGS: 24 16:39:36 -7.488896 2.033977 BFGS: 25 16:39:36 -8.895104 1.707229 BFGS: 26 16:39:36 -10.078460 1.410693 BFGS: 27 16:39:36 -11.054351 1.145684 BFGS: 28 16:39:36 -11.841545 0.918436 BFGS: 29 16:39:36 -12.460785 0.728531 BFGS: 30 16:39:36 -12.935748 0.574858 BFGS: 31 16:39:36 -13.284649 0.457204 BFGS: 32 16:39:37 -13.527930 0.374374 BFGS: 33 16:39:37 -13.683006 0.322096 BFGS: 34 16:39:37 -13.770860 0.294988 BFGS: 35 16:39:37 -13.806881 0.280261 BFGS: 36 16:39:37 -13.850017 0.259451 BFGS: 37 16:39:37 -13.949877 0.201929 BFGS: 38 16:39:37 -14.033426 0.127980 BFGS: 39 16:39:37 -14.059428 0.164757 BFGS: 40 16:39:37 -14.062983 0.176078 BFGS: 41 16:39:37 -14.064392 0.175513 BFGS: 42 16:39:37 -14.066815 0.173121 BFGS: 43 16:39:37 -14.073846 0.163547 BFGS: 44 16:39:37 -14.088311 0.139665 BFGS: 45 16:39:37 -14.103588 0.114164 BFGS: 46 16:39:37 -14.118554 0.089608 BFGS: 47 16:39:38 -14.133397 0.078941 BFGS: 48 16:39:38 -14.144928 0.068545 BFGS: 49 16:39:38 -14.152871 0.055001 BFGS: 50 16:39:38 -14.155091 0.046731 BFGS: 51 16:39:38 -14.155283 0.046656 BFGS: 52 16:39:38 -14.155754 0.047208 BFGS: 53 16:39:38 -14.156281 0.047388 BFGS: 54 16:39:38 -14.158138 0.046622 BFGS: 55 16:39:38 -14.161517 0.042687 BFGS: 56 16:39:38 -14.166921 0.045709 BFGS: 57 16:39:38 -14.171323 0.042247 BFGS: 58 16:39:38 -14.172940 0.031400 BFGS: 59 16:39:38 -14.173147 0.026091 BFGS: 60 16:39:38 -14.173170 0.025147 BFGS: 61 16:39:39 -14.173203 0.024097 BFGS: 62 16:39:39 -14.173291 0.021773 BFGS: 63 16:39:39 -14.173484 0.017234 BFGS: 64 16:39:39 -14.173837 0.011187 BFGS: 65 16:39:39 -14.174245 0.006566 BFGS: 66 16:39:39 -14.174464 0.002306 BFGS: 67 16:39:39 -14.174505 0.001061 BFGS: 68 16:39:39 -14.174507 0.000139 BFGS: 69 16:39:39 -14.174507 0.000005 BFGS: 70 16:39:39 -14.174507 0.000000 BFGS: 71 16:39:39 -14.174507 0.000000 Minimization converged after 71 steps. Maximum force component: 3.778392732478771e-09 eV/Angstrom Maximum stress component: 5.18757093570438e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] basis = [[1.00000000e+00 2.24164899e-01 1.25000000e-01] [2.29064989e-10 7.75835101e-01 1.25000000e-01] [2.75835101e-01 5.00000000e-01 6.25000000e-01] [7.24164899e-01 5.00000000e-01 6.25000000e-01] [5.00000000e-01 7.24164899e-01 8.75000000e-01] [5.00000000e-01 2.75835101e-01 8.75000000e-01] [2.24164899e-01 1.00000000e+00 3.75000000e-01] [7.75835101e-01 2.29065877e-10 3.75000000e-01] [5.00000000e-01 2.75835101e-01 3.75000000e-01] [5.00000000e-01 7.24164899e-01 3.75000000e-01] [2.24164899e-01 2.29065877e-10 8.75000000e-01] [7.75835101e-01 1.00000000e+00 8.75000000e-01] [1.00000000e+00 7.75835101e-01 6.25000000e-01] [2.29064989e-10 2.24164899e-01 6.25000000e-01] [2.75835101e-01 5.00000000e-01 1.25000000e-01] [7.24164899e-01 5.00000000e-01 1.25000000e-01]] cellpar = Cell([[11.988400060671395, 1.6624074729477553e-34, 2.556575347117142e-37], [8.153710360276776e-35, 11.988400060671395, 4.331018932342475e-18], [-1.2803988215832169e-35, 3.4383545839839824e-18, 9.683285882157323]]) forces = [[ 3.77839273e-09 -1.58260137e-09 1.80878493e-09] [-3.77839273e-09 1.58260137e-09 1.80878493e-09] [ 1.58260137e-09 3.77839273e-09 1.80878493e-09] [-1.58260137e-09 -3.77839273e-09 1.80878493e-09] [-3.77839273e-09 -1.58260137e-09 -1.80878493e-09] [ 3.77839273e-09 1.58260137e-09 -1.80878493e-09] [-1.58260137e-09 3.77839273e-09 -1.80878493e-09] [ 1.58260137e-09 -3.77839273e-09 -1.80878493e-09] [-3.77839273e-09 1.58260137e-09 -1.80878493e-09] [ 3.77839273e-09 -1.58260137e-09 -1.80878493e-09] [-1.58260137e-09 -3.77839273e-09 -1.80878493e-09] [ 1.58260137e-09 3.77839273e-09 -1.80878493e-09] [ 3.77839273e-09 1.58260137e-09 1.80878493e-09] [-3.77839273e-09 -1.58260137e-09 1.80878493e-09] [ 1.58260137e-09 -3.77839273e-09 1.80878493e-09] [-1.58260137e-09 3.77839273e-09 1.80878493e-09]] stress = [ 5.18757094e-11 5.18757094e-11 -4.80723941e-13 -6.87691971e-28 1.32723092e-35 6.02347363e-53] energy per atom = -0.8859067154704398 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP16_138_j, while relaxed is A_tI8_139_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.